GENERAL INFO

Title: 000055526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 O 4 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1532.84799412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0860 -1.2435 -1.3867 2.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1022 -141.5219 -167.7133 11.5154 -4.9855 0.2509

JOB |

Energies

Energy Value Units
SCF Done: -1532.84803886 Eh
Zero-point correction 0.475144 Eh
Thermal correction to Energy 0.505483 Eh
Thermal correction to Enthalpy 0.506427 Eh
Thermal correction to Gibbs Free Energy 0.408297 Eh
Sum of electronic and zero-point Energies -1532.372895 Eh
Sum of electronic and thermal Energies -1532.342556 Eh
Sum of electronic and thermal Enthalpies -1532.341612 Eh
Sum of electronic and thermal Free Energies -1532.439742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8534 1.6557 1.2807 2.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7083 -144.6968 -167.1395 -12.5043 6.7149 -2.0796

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